{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "figured-representation",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "3.13.2 | packaged by conda-forge | (main, Feb 17 2025, 14:10:22) [GCC 13.3.0]\n",
      "2025.09.1\n"
     ]
    }
   ],
   "source": [
    "import sys\n",
    "import pandas as pd\n",
    "import numpy as np\n",
    "from rdkit import rdBase, Chem, DataStructs\n",
    "from rdkit.Chem import AllChem, Draw, Descriptors, PandasTools, rdMolDescriptors\n",
    "from rdkit.Chem import EnumerateStereoisomers\n",
    "PandasTools.RenderImagesInAllDataFrames(True)\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "from rdkit.Chem.Draw import rdDepictor\n",
    "\n",
    "rdDepictor.SetPreferCoordGen(True)\n",
    "IPythonConsole.molSize = (350,300)\n",
    "IPythonConsole.ipython_useSVG=True\n",
    "IPythonConsole.drawOptions.addStereoAnnotation = True\n",
    "\n",
    "print(sys.version)\n",
    "print(rdBase.rdkitVersion)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "double-tender",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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       "</svg>\n"
      ],
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7b62103b2f80>"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "IPythonConsole.drawOptions.addAtomIndices = True\n",
    "m = Chem.MolFromSmiles('C[C@@H](F)[C@H](O)Br |o1:3|')\n",
    "m"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "adjustable-berkeley",
   "metadata": {},
   "outputs": [
    {
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       "<path class=\"CIP_Code\" d=\"M 99.7 49.0 Q 99.9 49.0, 100.5 49.3 Q 101.1 49.5, 101.8 49.7 Q 102.5 49.9, 103.1 49.9 Q 104.4 49.9, 105.1 49.3 Q 105.8 48.7, 105.8 47.6 Q 105.8 46.9, 105.5 46.4 Q 105.1 46.0, 104.5 45.7 Q 104.0 45.5, 103.1 45.2 Q 101.9 44.9, 101.2 44.5 Q 100.5 44.2, 100.0 43.5 Q 99.5 42.8, 99.5 41.6 Q 99.5 39.9, 100.6 38.9 Q 101.8 37.9, 104.0 37.9 Q 105.5 37.9, 107.2 38.6 L 106.8 40.0 Q 105.2 39.4, 104.0 39.4 Q 102.8 39.4, 102.1 39.9 Q 101.4 40.5, 101.4 41.4 Q 101.4 42.1, 101.7 42.5 Q 102.1 42.9, 102.6 43.2 Q 103.2 43.4, 104.0 43.7 Q 105.2 44.1, 105.9 44.4 Q 106.6 44.8, 107.2 45.6 Q 107.7 46.3, 107.7 47.6 Q 107.7 49.4, 106.4 50.4 Q 105.2 51.4, 103.2 51.4 Q 102.0 51.4, 101.1 51.1 Q 100.3 50.9, 99.2 50.4 L 99.7 49.0 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 113.2 45.7 Q 113.2 48.4, 112.4 50.6 Q 111.6 52.8, 110.1 55.1 L 109.1 54.5 Q 110.3 52.2, 110.9 50.2 Q 111.5 48.2, 111.5 45.7 Q 111.5 43.2, 110.9 41.2 Q 110.3 39.2, 109.1 37.0 L 110.1 36.3 Q 111.6 38.7, 112.4 40.9 Q 113.2 43.0, 113.2 45.7 \" fill=\"#000000\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 300.5,138.5 L 300.2,138.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 297.6,140.5 L 297.1,139.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 294.7,142.4 L 294.0,141.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 291.9,144.3 L 290.9,142.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 289.0,146.3 L 287.7,144.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 286.2,148.2 L 284.6,145.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 283.3,150.1 L 281.5,147.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 280.5,152.1 L 278.4,148.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 277.6,154.0 L 275.3,150.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 274.7,155.9 L 272.2,151.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 271.9,157.9 L 269.1,152.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 269.0,159.8 L 265.9,154.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 266.2,161.7 L 262.8,155.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 263.3,163.7 L 259.7,157.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 260.4,165.6 L 256.6,158.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 257.6,167.5 L 253.5,160.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 254.7,169.5 L 250.4,161.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 251.9,171.4 L 247.2,163.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 303.3,136.6 L 325.2,149.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 325.2,149.3 L 347.0,162.0\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-2 atom-1 atom-3\" d=\"M 303.3,136.6 L 303.5,74.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 283.7,65.8 L 286.0,61.7\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 277.1,62.8 L 280.2,57.5\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 273.8,61.3 L 277.3,55.3\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 270.5,59.9 L 274.3,53.2\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 267.1,58.4 L 271.4,51.0\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 263.8,56.9 L 268.5,48.9\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-4 atom-3 atom-5\" d=\"M 303.5,74.6 L 324.9,62.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-4 atom-3 atom-5\" d=\"M 324.9,62.4 L 346.3,50.1\" style=\"fill:none;fill-rule:evenodd;stroke:#7F4C19;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 304.4,137.2 L 303.3,136.6 L 303.3,133.5\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10;stroke-opacity:1;\"/>\n",
       "<path d=\"M 303.5,77.7 L 303.5,74.6 L 304.6,74.0\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10;stroke-opacity:1;\"/>\n",
       "<path class=\"atom-2\" d=\"M 349.0 154.6 L 364.7 154.6 L 364.7 157.6 L 352.6 157.6 L 352.6 165.6 L 363.4 165.6 L 363.4 168.7 L 352.6 168.7 L 352.6 180.9 L 349.0 180.9 L 349.0 154.6 \" fill=\"#33CCCC\"/>\n",
       "<path class=\"atom-4\" d=\"M 211.9 30.5 L 215.5 30.5 L 215.5 41.6 L 228.9 41.6 L 228.9 30.5 L 232.5 30.5 L 232.5 56.8 L 228.9 56.8 L 228.9 44.6 L 215.5 44.6 L 215.5 56.8 L 211.9 56.8 L 211.9 30.5 \" fill=\"#FF0000\"/>\n",
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       "<path class=\"atom-5\" d=\"M 372.2 37.9 L 372.6 40.5 Q 374.7 37.6, 377.9 37.6 Q 379.0 37.6, 380.4 37.9 L 379.8 41.1 Q 378.2 40.7, 377.3 40.7 Q 375.8 40.7, 374.7 41.3 Q 373.7 41.9, 372.9 43.4 L 372.9 57.0 L 369.4 57.0 L 369.4 37.9 L 372.2 37.9 \" fill=\"#7F4C19\"/>\n",
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       "<path class=\"CIP_Code\" d=\"M 313.3 45.7 Q 313.3 48.4, 312.5 50.6 Q 311.8 52.8, 310.3 55.1 L 309.2 54.5 Q 310.4 52.2, 311.0 50.2 Q 311.6 48.2, 311.6 45.7 Q 311.6 43.2, 311.0 41.2 Q 310.4 39.2, 309.2 37.0 L 310.3 36.3 Q 311.8 38.7, 312.5 40.9 Q 313.3 43.0, 313.3 45.7 \" fill=\"#000000\"/>\n",
       "</svg>"
      ],
      "text/plain": [
       "<IPython.core.display.SVG object>"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "opts = EnumerateStereoisomers.StereoEnumerationOptions()\n",
    "\n",
    "ms = EnumerateStereoisomers.EnumerateStereoisomers(m,options=opts)\n",
    "Draw.MolsToGridImage(list(ms))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "naughty-covering",
   "metadata": {},
   "outputs": [],
   "source": [
    "def _invertAtomStereochemistry(atom):\n",
    "    chi = atom.GetChiralTag()\n",
    "    if chi==Chem.ChiralType.CHI_TETRAHEDRAL_CCW:\n",
    "        nchi = Chem.ChiralType.CHI_TETRAHEDRAL_CW\n",
    "    elif chi==Chem.ChiralType.CHI_TETRAHEDRAL_CW:\n",
    "        nchi = Chem.ChiralType.CHI_TETRAHEDRAL_CCW\n",
    "    else:\n",
    "        raise ValueError('unhandled chirality')\n",
    "    atom.SetChiralTag(nchi)\n",
    "\n",
    "# not useful until 2025.03.2 release\n",
    "# def _invertBondStereochemistry(bond):\n",
    "#     chi = bond.GetStereo()\n",
    "#     if chi==Chem.BondStereo.STEREOATROPCW:\n",
    "#         nchi = Chem.BondStereo.STEREOATROPCCW\n",
    "#     elif chi==Chem.BondStereo.STEREOATROPCCW:\n",
    "#         nchi = Chem.BondStereo.STEREOATROPCW\n",
    "#     else:\n",
    "#         raise ValueError('unhandled chirality')\n",
    "#     bond.SetStereo(nchi)\n",
    "    \n",
    "    \n",
    "def enumStereogroup(m,sg):\n",
    "    assert sg.GetGroupType() in (Chem.StereoGroupType.STEREO_OR, Chem.StereoGroupType.STEREO_AND)\n",
    "    assert len(sg.GetAtoms()) # or len(sg.GetBonds())\n",
    "    res = [sg.GetGroupType(),Chem.RWMol(m),Chem.RWMol(m)]\n",
    "    for at in sg.GetAtoms():\n",
    "        _invertAtomStereochemistry(res[2].GetAtomWithIdx(at.GetIdx()))\n",
    "    # this will not work until v2025.03.2 is out\n",
    "    #for bnd in sg.GetBonds():\n",
    "    #    _invertBondStereochemistry(res[2].GetBondWithIdx(at.GetIdx()))\n",
    "    \n",
    "    # remove the stereogroup from the result mols\n",
    "    for nmol in (res[1],res[2]):\n",
    "        nsgs = []\n",
    "        for nsg in nmol.GetStereoGroups():\n",
    "            if nsg.GetReadId() != sg.GetReadId() or sg.GetGroupType() != nsg.GetGroupType():\n",
    "                nsgs.append(nsg)\n",
    "        nmol.SetStereoGroups(nsgs)\n",
    "    return res"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "charged-bandwidth",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "STEREO_OR\n"
     ]
    },
    {
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       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 286.2,148.2 L 284.6,145.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 283.3,150.1 L 281.5,147.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 280.5,152.1 L 278.4,148.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 277.6,154.0 L 275.3,150.0\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 274.7,155.9 L 272.2,151.5\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 271.9,157.9 L 269.1,152.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 269.0,159.8 L 265.9,154.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 266.2,161.7 L 262.8,155.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 263.3,163.7 L 259.7,157.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 260.4,165.6 L 256.6,158.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 257.6,167.5 L 253.5,160.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 254.7,169.5 L 250.4,161.9\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-0 atom-1 atom-0\" d=\"M 251.9,171.4 L 247.2,163.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 303.3,136.6 L 325.2,149.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-1 atom-1 atom-2\" d=\"M 325.2,149.3 L 347.0,162.0\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-2 atom-1 atom-3\" d=\"M 303.3,136.6 L 303.5,74.6\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 303.5,74.6 L 283.7,65.8 L 286.0,61.7 Z\" style=\"fill:#000000;fill-rule:evenodd;fill-opacity:1;stroke:#000000;stroke-width:0.5px;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10;stroke-opacity:1;\"/>\n",
       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 283.7,65.8 L 268.5,48.9 L 263.8,56.9 Z\" style=\"fill:#FF0000;fill-rule:evenodd;fill-opacity:1;stroke:#FF0000;stroke-width:0.5px;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10;stroke-opacity:1;\"/>\n",
       "<path class=\"bond-3 atom-3 atom-4\" d=\"M 283.7,65.8 L 286.0,61.7 L 268.5,48.9 Z\" style=\"fill:#FF0000;fill-rule:evenodd;fill-opacity:1;stroke:#FF0000;stroke-width:0.5px;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10;stroke-opacity:1;\"/>\n",
       "<path class=\"bond-4 atom-3 atom-5\" d=\"M 303.5,74.6 L 324.9,62.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-4 atom-3 atom-5\" d=\"M 324.9,62.4 L 346.3,50.1\" style=\"fill:none;fill-rule:evenodd;stroke:#7F4C19;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 304.4,137.2 L 303.3,136.6 L 303.3,133.5\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10;stroke-opacity:1;\"/>\n",
       "<path d=\"M 303.5,77.7 L 303.5,74.6 L 304.6,74.0\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10;stroke-opacity:1;\"/>\n",
       "<path class=\"atom-2\" d=\"M 349.0 154.6 L 364.7 154.6 L 364.7 157.6 L 352.6 157.6 L 352.6 165.6 L 363.4 165.6 L 363.4 168.7 L 352.6 168.7 L 352.6 180.9 L 349.0 180.9 L 349.0 154.6 \" fill=\"#33CCCC\"/>\n",
       "<path class=\"atom-4\" d=\"M 211.9 30.5 L 215.5 30.5 L 215.5 41.6 L 228.9 41.6 L 228.9 30.5 L 232.5 30.5 L 232.5 56.8 L 228.9 56.8 L 228.9 44.6 L 215.5 44.6 L 215.5 56.8 L 211.9 56.8 L 211.9 30.5 \" fill=\"#FF0000\"/>\n",
       "<path class=\"atom-4\" d=\"M 237.9 43.5 Q 237.9 37.2, 241.0 33.7 Q 244.2 30.2, 250.0 30.2 Q 255.8 30.2, 259.0 33.7 Q 262.1 37.2, 262.1 43.5 Q 262.1 49.9, 258.9 53.6 Q 255.8 57.2, 250.0 57.2 Q 244.2 57.2, 241.0 53.6 Q 237.9 50.0, 237.9 43.5 M 250.0 54.2 Q 254.0 54.2, 256.2 51.5 Q 258.4 48.8, 258.4 43.5 Q 258.4 38.4, 256.2 35.8 Q 254.0 33.1, 250.0 33.1 Q 246.0 33.1, 243.8 35.7 Q 241.6 38.3, 241.6 43.5 Q 241.6 48.9, 243.8 51.5 Q 246.0 54.2, 250.0 54.2 \" fill=\"#FF0000\"/>\n",
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       "<path class=\"atom-5\" d=\"M 372.2 37.9 L 372.6 40.5 Q 374.7 37.6, 377.9 37.6 Q 379.0 37.6, 380.4 37.9 L 379.8 41.1 Q 378.2 40.7, 377.3 40.7 Q 375.8 40.7, 374.7 41.3 Q 373.7 41.9, 372.9 43.4 L 372.9 57.0 L 369.4 57.0 L 369.4 37.9 L 372.2 37.9 \" fill=\"#7F4C19\"/>\n",
       "<path class=\"note\" d=\"M 257.2 187.6 Q 254.8 187.6, 253.6 185.8 Q 252.4 184.1, 252.4 180.9 Q 252.4 177.7, 253.6 175.9 Q 254.8 174.2, 257.2 174.2 Q 259.7 174.2, 260.9 175.9 Q 262.1 177.7, 262.1 180.9 Q 262.1 184.1, 260.9 185.8 Q 259.7 187.6, 257.2 187.6 M 257.2 186.1 Q 258.7 186.1, 259.4 184.8 Q 260.2 183.5, 260.2 180.9 Q 260.2 178.3, 259.4 177.0 Q 258.7 175.7, 257.2 175.7 Q 255.8 175.7, 255.1 177.0 Q 254.3 178.3, 254.3 180.9 Q 254.3 183.5, 255.1 184.8 Q 255.8 186.1, 257.2 186.1 \" fill=\"#000000\"/>\n",
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       "<path class=\"CIP_Code\" d=\"M 306.2 51.0 L 303.1 45.6 L 303.0 45.6 L 300.9 45.6 L 300.9 51.0 L 299.1 51.0 L 299.1 37.9 L 303.0 37.9 Q 305.3 37.9, 306.4 38.9 Q 307.5 39.9, 307.5 41.7 Q 307.5 43.1, 306.9 44.1 Q 306.2 45.0, 304.9 45.4 L 308.2 51.0 L 306.2 51.0 M 300.9 44.1 L 303.0 44.1 Q 304.3 44.1, 305.0 43.5 Q 305.7 42.9, 305.7 41.7 Q 305.7 40.5, 305.0 40.0 Q 304.3 39.3, 303.0 39.3 L 300.9 39.3 L 300.9 44.1 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 313.3 45.7 Q 313.3 48.4, 312.5 50.6 Q 311.8 52.8, 310.3 55.1 L 309.2 54.5 Q 310.4 52.2, 311.0 50.2 Q 311.6 48.2, 311.6 45.7 Q 311.6 43.2, 311.0 41.2 Q 310.4 39.2, 309.2 37.0 L 310.3 36.3 Q 311.8 38.7, 312.5 40.9 Q 313.3 43.0, 313.3 45.7 \" fill=\"#000000\"/>\n",
       "</svg>"
      ],
      "text/plain": [
       "<IPython.core.display.SVG object>"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "t = enumStereogroup(m,m.GetStereoGroups()[0])\n",
    "print(t[0])\n",
    "Draw.MolsToGridImage(t[1:])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "occasional-missile",
   "metadata": {
    "scrolled": true
   },
   "outputs": [],
   "source": [
    "assert Chem.StereoGroupType.STEREO_OR < Chem.StereoGroupType.STEREO_AND"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "palestinian-lodge",
   "metadata": {},
   "outputs": [],
   "source": [
    "def orderStereogroups(m):\n",
    "    res = [(sg.GetReadId(),sg.GetGroupType(),sg) for sg in m.GetStereoGroups()]\n",
    "    return list(sorted(res))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "changing-stations",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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AiYX0EjvwYfkMKR4eHgAgY4xsvSk2NeTk5AwdOlR2V7z6unLlyuDBg58+feru7j5mzBg53jksLKxjx47//vuv6AiHw1m3bh0ADB8+XPa1RkZGuAMd464d8YMPc5p7DBxNew6vovx80Mq7ofuqv2XWnn7Aq5Ty8vLdu3ebmppOmTKl3qHWRLEPFCtXrrSzs9PWVr9O3dpwdHR8/Phx7969AcDDwyMsLExed+7cuXOTJk1++OEHPz+/zz77rLy8/Nq1axkZGb179/7tt99kX8tisapvbImUpig38+qRvx5HHCcvDY1Nh/4kvbWHyIPzIQDQrmf//uNmtmrfQ1tX/33G64Lst0bNadbaqO7gwYPZ2dne3t6KGDSowNTw+PHj0NDQhIQEAHj48OHy5csvXLiguC8n5fnz58HBwZcuXXr9+jVFUR07dpwwYYKXl5eOjg4AnDx50tfX98iRIw8fPvT394+Pjzc0NHRwcAgMDJT8f8XhcPz9/Y8dO5aUlKSjo9OhQweyqSyhpaVF8oLcWVlZxcfHr1+//vTp04cPHwaAjh07rly50tPT85PtCFpaWqQLUzVxOJyQkJCMjIxp06Z16dKF6XDqr6yk8NyOpZJHuMUFeZkp2a+fCYVV2wu2MO/w/fLgJnRtiiL2Y2Y4u66lWFXPic3MajtpQCgUbt26VVdXd+5chfSMKjA1LFmyxMfHh7TkL168+KeffoIP681Vn50td2FhYXv27HF2dh4/fnxFRcWZM2e8vb0zMzPJAkc5OTkxMTEzZsyIj493cXEZPXp0ZGRkaGhobm5uZGQkWWS5uLjY0dExJibGxsZmzpw5LVq0ePPmjWRqUKjmzZv7+fn5+fnV9UKVbWvIzs7etWvXjh07yJw6KysrtU4NFWWlMReP1PQuxWIPn+L1+TeussdBWnbvO2r2GlFeqJNz584lJCTMnj1bRmd2QygqNZw6dSozM3PWrFkAcOLEiYKCgpkzZ5LyhQsXDhw4oKCvKzJv3rx58+aJKlrLly/v2LFjSEjIjh07RIkpKysrLi5OtKqynZ3d7du3ExISevbsCQCenp4xMTE//fTToUOHRJfEx8c/ePBA0cHXz4MHDyZOnJiSknL16tVhw4adPHlSOT2stREdHT1kyBA+n+/g4FBZWXnnzh2mI1IsoYB//djm9xmvhv74W9OWFjWd1r3/SBa7nv8HN2/eTFFU9e2L5UUhf70rKiq8vLz8/f21tLTKyso8PT0DAgLYbDaXy/X09CSrm1ZWVip07Tl9fX3JB7BmzZp99tlnXC43LS1NdHDOnDmSq60PGDAAAF69egUA5eXlISEhBgYGmzdvVkIdp4G4XO64cePs7e1TUlIAQCgURkREmJqa1qPSoSC2trZ79uzJysq6ceOG5Dwa9aWjZ2g36mfJf32Gf999wMjmrduTE3gVZQ+vHNu1YNirR7fk/tVjYmJu3LgxevRo8mdMERRSa9i8eXPv3r1HjBhByn379iWfBj8/v/79+3/55ZcAsH79ej6fv3btWkUEQCQlJR09ejQpKSktLa24uDgpKQlkbgZPhmaWlZUBwPPnzzkcjr29veqPOD579qy7uzvZ4bpVq1Zbt27NyMhYsWIFl8tdunTp+fPn/f39+/TpI98vGh4eHhIS8uLFC4qirKysZs2aNXjwYPLW5cuX9+3bFxAQcOvWrX379nG53BUrVjg7O2vYPjd6Rs3Gzt9I+9a7lISIQ74v7l8BgLLSon/+nD57y3nTdvKcC7tp0yYA+GSbdEPI/+9hdnb2li1byMj/7OzsgIAAUk5PTw8MDCQrFKelpW3fvp08bpDuerkLDg7u2bPn2rVrk5OTW7VqZWdnV6cuPbLZvIpPUkpISBg1atTXX3/9+vVrW1vbvXv3ZmVlTZo0afHixYWFhevWrTMzM7t+/bqdnd3UqVPluADnypUrR4wYcfr0aUNDQz09vRMnTgwZMmTjxqr/J0lJSSdOnHB1df3hhx8SEhIa4eq1Zh16/LDqoO2IyeRlZTn34l5vOd4/LS3t1KlTvXv3Vmj9S/6pwcvL65dffiErRy9dutTV1ZW0Nnl6es6dO5csMbJ06dL58+e3b98eAGbNmhUcHCzfGHJycubNm2dsbPzkyZPbt2//888/QUFBNjY2tb8DmfSVk5Mj38DkJS8vz93d3cbG5tKlSy1atAgICLh///4vv/wCAKQNVVtbe/ny5YmJiZ6entra2ocPH+7SpYuPj0/D19q7du3aunXrOnXqFBcXd/Xq1evXrz948MDc3HzZsmUxMTGi06Kjo6Ojo9PS0oqKikaOHNnAL6p2KIoaNXuNtm7VI+2rx7dKC+T2WdqyZUtlZeXSpUulNiWULzmnBi6Xm5qaunz5cgCIjY29cuWKp6cnAERHR9+4cYOU79y5ExkZ+fvvv5NyVFTUDz/8AAD5+fnyCuPJkycVFRUjRozo0aOH6CCPx6v9HaysrAwMDB49eiS5EH5ubq7kYo2M4PF4e/bs6d69+7Zt21gslpubW3Jysru7O+0oSWNjY19f3/j4+IkTJ5aUlKxZs8bGxubEiRMNCWD//v0A4O3tLWqm6dGjx/LlywUCgWSKX7hwIWm7gU+N4NRUOvpGFl0/jJoXCt+9SZTLbYuKivbv329paSnaWEBB5Jwa9PX1w8PDmzRpIhQKFy5cuH79+qZNmwqFwiVLlqxfv97IyEgoFC5atMjX19fQ0FAgELi7u2/cuJGUhw8fHhERIZcwSH0kNjaWPBeUlZWtW7fuypUrtb+Djo7OjBkzuFzuzJkz379/DwBv3751cXGRevx59+7dq1evXr16VVhYCADZ2dnkJZ/Pl8s3IuXq1at9+/adM2dObm7u8OHDY2Njt27d+sluiK5dux4/fvzKlSvW1tYvX76cNGnS8OHDyfzXenj48CEAiFoWCNJ+FBsbKzqiq6tbv/urIE5RXmFOej0u1NUX9yJXVnDlEkxQUFBhYaG7uzsZoaM4imp7pyhqw4YNU6dOBYAjR46UlZWRcQ2kI3Dy5MkAcPDgQS0tLbIpc3BwsL6+/rBhwwBAxi7vtdSpU6fp06c/f/68TZs2vXv3NjMzCwwMHD9+fJ1usmHDhiFDhoSFhZmamrZu3bpDhw6ZmZlfffWV5Dnu7u6dO3fu3Lkz+Vs6b9488lLuO2ukpqZOnTqV/Jfu0qXL8ePHw8PDra2ta38HJyenhw8fBgUFmZqailJMPZ6YSLY1NTWVPEgWpyP5UZMI+LyYi0d2/Ppl6DaPelxenC/+GBg0bSGXkFq3bu3r6zt79my53E0GBQ55In9JACAqKiowMJDFYpWUlKxYseK///6jKKq4uHj16tWiso+Pz5kzZyiKKiws7Nu3761btxo4Hmb//v1fffXVtWvXSktLZ8yYMWPGjKysrAEDBpDxIZ9//rmvr++QIUMkLxk9erSpqamoSaJJkyZXr149f/78rVu3OByOtbX1lClTEhMTv/vuO9GYosmTJ9M2/stxfZrS0lI/P7+//vqrrKzM0NBwyZIly5Ytq9/fZC0tLVdXVxcXlzVr1uzcuXPPnj0nTpzw9PRcvHhx7f8Ekdbc7OxsyXGZWVlZANC8efN6RKWyXj26eXHP6pzUFwDAYmtXlnNFbQe1UZL/Lvt11eMnxWKbWMhnST5FTJegp8wNNlesWDFlyhRS9vT0nD59OikvWbJk1qxZpOzh4eHq6krKSUlJygxP1QgEguPHj5OB2xRFTZkyJTMzU143T0hIGD26atpP9+7dz507V8sLSR/kvn37JA9u2bIFABYuXCgUCnfs2AEAGzZsqOkOy5YtA4AjR440JH6Fyst4fdzX1Wesuc9Y822uXzy9FSp6y+8nG3J8y3Q72Tf5b/MCcqbPWPP9S8eLjr98cFV0/Oa/WxX1PTSYUtdrmDp1Kvl7++rVq+Dg4MePHwNAcnLywYMHSRdXcnLyoUOHyGNwYmLi4MGDk5KSGucKcTExMe7u7lFRUQBgb2+/detW2atC1pWVlVVYWFh4eLi7u/uzZ8/Gjh3r5OQUEBDQq1cv2RfOnj370KFDa9eudXBwIDtiPH78+K+//mKz2aSLRK1VlnGi/tsVdWo7r6JcW8/gi29/HTxxIVu7bk/1xXnZVw78EX/9P9GRQS7qtwCqUlODaNpPVFSUp6enhYUFAHh4ePz+++9kBMGiRYu8vLxInd/Dw2PZsmUkL8TFxSloIpMKyszM9PHx2bdvn0AgsLCw8Pb2/uWXXxQ0ItPJyenRo0c7d+709vYODw+3tbX99ddf16xZI6Np08HBYe3atatWrerTp4+tra1AIHj06FFlZWVAQIDs39H8+fOPHTsGAFwuFwDmzJmzcOFCAIiNjVWFXTOEQmFC1LnL+9cW5qQDRfV2dBkxY6WMGZBlpUXhIeskjwh4PG5JQW5aUkZSnIAnXoigt6NLV3tZ64CrJmZWeRI9L0VERDx9+vT48eOknJCQcPLkSQAIDw9/8eLFf//9BwDnz59fsmRJfHy8xveBVVZW7ty5c/Xq1UVFRTo6OnPnzv3zzz8VPVdKW1vb3d39559/Xrt27Y4dO7Zt23bkyJHVq1cvWLCgph/4ypUrHR0dQ0JCEhMTKYqaNWvWzJkz+/XrR97t1auXq6tr9SYYe3t72v5jVViTKuPl44t7V6UmPAAAi659nF3/aGNlJ/uSCm5J1Mkdn7yzzdDvvnbbLJ8olYsSKnIiwycVFBS8efPms88+4/F4tra269evHzduHCn7+vqOGTOmsrLSxsbG39/f2dm5oqIiLi5O9BHUMOHh4W5ubmQO+9ixY7du3So5v0M5Hj58uHjx4hs3bgBAjx49tmzZMmrUKCXHoGQlednXj22OvfS3UCho0qLV8GnLezu6yBhKtOnn3rXZvQoALLv3HTRhvtVAZ6njSTHXjvr8RMrDpngNnuRW7+AViuG1IY2NjUndNTExsXfv3uPGjQOAnTt3tmrViqybtH379rZt2zo7OwNAYGDg9evXz549y2zMcpeYmOjh4XH+/HkAsLKy8vf3Z+o/pK2tLfkJL1q0KCEhwdnZmakkpQQCXuX98yHXjvqVc4rZWtr9nGcMm+Kpo/+JKkz3ASNr2vOSzdbSM2ymZ9TUtG03y+59W5h3oD3NqLlZz0HjSNm0bdcGfAcKxnQ7qLT379+bmZk9efJEqvzu3TtTU9Pnz58LhcLs7OyYmBiGA5WH/Px8T09P0nHYvHnzgIAAMiGVceXl5QEBAaShR0dHx83NrbCwkOmg5Cnx7uWtsweSboK/10zNy0xhOiKVo3KpgcfjRUZGkvLcuXPd3d1J2dXV1cPDg5RnzZr1+++/MxOfnPD5/JCQEDJSiMViTZky5d27d0wHJS09Pd3V1ZW0gJqbmwcFBfF4PKaDaqjctKSjPj+TpLB97uCXD64yHZGKUrnUIFJeXj5y5Mi8vDyhUPjo0SNTU9P3798LhcKHDx+2bt26oKBAKBQ+efIkLi6O4UDr7vr166I16ckCk0xHJMuDBw8GDRpEou3bt+/NmzeZjqieuMUFVw7++cc37XzGmvv+YBV9Zi+fpxJ1NNWkuqlBkqOj465du0h5yJAhe/fuJeUvv/wyODiYubjqLDU1dcqUKaSVq23btiEhIUxHVCtk8BWZmQIAY8eOff36NdNB1YFAwH8UcZyMVlo7vu3Z7b+XFuQyHZSqU4/UEBUVRaqyx48f79OnDykfO3bM1taWz+cLhcKrV68mJiYyHKVMpaWlvr6+pKPOwMDA29uby+UyHVTdSH4L+vr6np6eRUVFTAf1aSnxt3ctHE6eIA4ud8l6/YzpiNSDeqQGkUWLFl27dk0oFHI4nA4dOty4cYOU27dvr8oV3dDQUDKqh6Iosnwj0xHVX1pamqjiY2lpGRQURLKzCirMyfhv80KfcRZkXPOjiONMR6RO1Cw1iPzxxx8TJ04kZW9v78mTJ5PyP//88+bNG+bikhYbGyuav0ymjTEdkXzcvXtXNHDb3t4+KiqK6Yg+UvjE2fsAABS7SURBVFJSsumv9RsmdfMZa77epcut49sqy8uYDkrNqGtqePXqVWpqqlAoTE1NbdmyJfk7TMoqkhpyc3Pd3NzIgEITE5OAgAANaN6XJBAIQkJCyAh3UhtSkZ98aGgoaRZZ/+u4476uBe/SmI5ILalrahA5fvz4unXrSPn7779fs2YNKQcEBOTk5DASUkVFRUBAAJm8rK2t7ebmRvpTNFJJSYm3t7eenp4qtKE8ePDAwcFBVJe5c+cOU5FoALVPDSKRkZHt2rUrLS0l5bZt25Kykl25ckU0edHJyenp06fKj0H53r59K5oX06ZNm5CQEIFAoMwAJOtoZAiGyraAqAvNSQ3FxcUPHz4UCoV8Pr9fv37//vuvUCjk8XheXl7KyREvXrwQLdfXrVu32q+AoDGuXbsmGq8xYMCA6OhoJXzR6nU0DRu4yRTNSQ0iZPlD8lcrKCjIwcFB0X/BSKWarLxEVmotK2ukjV5klCfZvIOM8szKylLcl2ucdTTl0MDUIFJYWNi6devY2FihUJifn+/m5ib3HEGa4sgCE0r4n6AuiouLRbnS0NDQ29tb7rnyxYsXY8eOFdXRwsLC5Ht/pMmpQSAQiDrVFi1aNGfOHPne/969e6IOvP79+yun/qxGJJ+wyFK3crlt9TpaeXm5XO6MJGlyahDh8XijR4/Ozs4WCoXPnj1bunRpA2+Ynp4uOexH+a1uaiQ8PFy0Eu+wYcMaMmGE1NEkn1bI7xQpQqNIDZKcnZ39/f3rfTmZrUxWXiKDhYuLi+UYnkaqrKwki9w35L/0vXv3Pv/8c5JihgwZQpqckeI0utRw7969iooKoVB47ty5jRs31una0NBQ0aImajfFiHF5eXmSi1PU/kEA62iMaHSpQWTZsmUXL16s5clk41mSFPr06UPmbqB6eP78uWiR+27dup09e1bGyRwOx9fXF+tojGi8qUFk69atBw4cqOndvLw8Nzc3LS0tACAbz2rYeGdGXLlypWfPnqJOR7KQl5TQ0NCOHTtiHY0pmBqEqamptIP/uVzuokWLyBMy2feJqZHXGklqqFLfvn2TkpJIH2dCQoJoA0FbW1usozECU4PY5cuXr1+/TsqbN28m8wIAgOw0yWxsmooMcCbtCBRFDRo0aMiQIVhHUwWYGqTx+XxRS7i2tvb69euZjkjz/fPPP5Kb4mhpaS1evDg/P5/puBo1hvehUEFcLtfAwAAAnJycTp061Ti31WPEkiVLdu7caWxsHBwcTLYXQAzC1CCtvLxcT0+PxWLx+XymY2l0xo0b5+bmNmLECKYDQaCQnRRVSnFxcUBAwNChQ9evX1+b88nEXgXtMdlInDt3jqpGX1//k3+HcnNzyf5diHEM716lUFlZWbt37w4MDMzLyyNHli9fzmxIjURWVhYADB06VLQBMgCYmJjI2DCOoCjqxYsXig0O1Y4mp4Zhw4alpqZ+9dVX/fv39/T0rOVV5OOLz1kNkZ6eDgAeHh5kp8LaKysry8nJUUxQqG40OTWEhoa2adNGT08vJSWl9qkBNVxmZiYAkGUj66SkpKS4mH5HSaRkmpwaunTpUo+rsNbQcBkZGQBgYWFRp6sKCgo4HA6mBhWhyakBMSUrK4uiqPPnz9++fTsvL8/CwsLFxWXYsGGyr8rIyCguLsbUoCKwHV4a1hoajuxqtXTp0piYmEePHu3evXv48OGzZ8+W/VNNTU0lDxQCgUBpoaKaYGpA8nf37t27d+/m5uY+fvw4JSUlOjq6TZs2+/btO3DggIyrnj9/LhAIuFwutkSqAkwN0rDW0HDNmjXr37+/aGxI//79t2zZAgAhISEyrkpKSgKAwsJC0lSBmIWpASmDnZ0dAKSkpMg4Jzc3FwA4HE5ycrJyokIyYGpAypCdnQ0ALVu2lHGOqAESB0SqAkwNNPCZoiHKysrc3NwkHwqEQqGfnx8AjBkzRsaFotTw+vVrhUaIakOTOy9LSkoSExPhQzd7cXFxTEwMALRu3drS0pLh4DTX33//HRgYePDgwenTp9vb2xcXFx89evT27ds9evRYvHixjAtLSkpIoaCgQCmRIpmYmQuuFFFRUbTfsqenp+wLSfsZbppYb3///Xf37t1FP3AdHZ2ffvrpk6tId+3alZzv5OSknDiRDJpca+jcuXNQUFD146J9GZGCTJ48efLkycnJyW/fvtXR0enVq5fkSi20yFBIUsZRT6oA12ugoaWlxefzeTwemaCNlCAhIWHgwIGFhYUA0LNnz6dPnzIdUWOHzZBIJaSmpooqCyUlJWVlZczGgzA10MAeCuUjQyFJmcPhkBUfEIMwNSCVQIZCEgUFBWlpaQwGgwBTAy2sNSjfu3fvRGUej/f8+XMGg0GAqQGpCNGgBoIMSEEMwtRAA2sNyifVYYkzrBiHqQGpBKnUgEMbGIepgQbWGpRP6oFCmJ/PVCSI0OTRkEhdFGdnb0hL0zE0BAAumw0AHePimA6qscPUQANrDUrWJD9/gq4uSM6q0tdnLhwEgKmBVp8+aRUVlFCow3QgjUZqKhQViV+S5aEKCuBTMy+Q4mBqoPH4sQmXy3QQjUpiIkguFWtoCEIhZGRgamAQNkMiFfDy5UcvKQpKS0HmanFI0TA10CA7M2JTg/JIDIUEABAIQCgEHBDJKEwNNDA1KJtkz6WhYdVLqaoEUi5MDUgFSA5wEq2RkZvLSCyIwNRAA2sNyiaZGkQ/dxwQyShMDUgFiB4odHVB1DmEqYFRmBpoYK1BqYqKoLS0qqyjAzxeVfnjodNIyTA1IKZlZIhTA8nKRHEx8PmMRIQAUwMtrDUoVXp61VBIFgsqKsTHORzpTk2kRJgaENMSEqqGQhoaguRqsYWFkJ7OVFAIUwMNrDUolWhVSMmnCQAoKwOJBSORkmFqQEzLzq4qVG9ZwH1xmYOpgQbWGpSK9EQYGYkbI0XevFF+OIjA1ICYRsYv0G4UVlio5FiQCKYGGlhrUCpSa5CclC2Co56Yg6kBMa24GPT1aZ4mAFMDkzA10MBag/IUFQGHA9raWGtQNZgaaGBqUJ7MTCgpqfFnXVICuN4WQzA1IEalpUFJyUeDICWVlgLuVcMQTA00sNagPM+fg7Y2lJfTv1tYCLgvLkMwNSBGJSWBVs1rF/P5OOqJKZgaaGCtQXmePPnE9MoXL5QVCvoIpgbEqORk4HBknZCVpaxQ0EdwHwoaWGtQnu7dwcpK+iCPJ26YtLBQckSIwNSAGHXhAtMRIHr4QEEDaw0IYa2Bxt69UFYGzZoxHQdCzKFwP2iEUHWNtNbw7Jl4lB2bDUOHSq8wROvWraqxOfr64ODw0Vv37onXMXRyAj29WoXx9i3ExVWVe/WCjh1rdZWmef8eIiIgLg5yciAnBwDA1BRMTaFPHxg+HJo3//Qdbt0SD3/4+mto3bpWXzctDc6fryr37g2ff16P2DWZsFGaNUsIIP53+HCtrrK0rDq/Uyfpt0aOFN/tzZvahrF7t/gqf/86xK8hLl8WDhokZLM/+mVI/mOzhUOGCCMiPnGf2bPFl9y8WduvfuGC+KpFixr4rWgebIYEAFiyBPLzmQ6iUUlNBScnGDkSIiNlDXni8+HGDRg+HJydITNTifGhxvpAISU7G5Ytg927mY6jkXj2DIYP/2gsE4sF9vbQuzeYmQEAZGbC48cQGyvuJbp4EeztISICundnIOBGCVNDlb17YepU+OILpuPQeAUF4Owszgs6OrBwISxdWpUUJKWnw7p1sGdPVbUiPR1Gj4aHD6FpU6UG3FjhAwUYGAAACATw66/iTdWQosybB2/fVpVbtIDISNi0iSYvAIClJezcCRcvgqFh1ZFXr8DdXUlxNnqYGsQftrg42LqV0VA0XkQEHDtWVdbWhkuXwN7+E5c4OcGpU+IOpIMHISpKgRGiDzA1wMKF0K5dVXn1akhJYTIYDRcYKC4vWQL9+tXqqq++gtmzxS+3bZNzVIgOpgbQ04O1a6vKHA4sWsRoNBosNRX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       "' fill='#000000'/>\n",
       "<path class='stereoGroup' d='M 106.3 137.8\n",
       "L 109.4 137.8\n",
       "L 109.4 127.3\n",
       "L 106.0 128.3\n",
       "L 105.6 127.1\n",
       "L 109.9 125.2\n",
       "L 111.3 125.4\n",
       "L 111.3 137.8\n",
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       "L 106.3 137.8\n",
       "' fill='#000000'/>\n",
       "</svg>\n"
      ],
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7b6182442ab0>"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m2 =Chem.MolFromSmiles('C[C@@H](N)[C@@H](F)[C@H](O)Br |o1:5,&1:1|')\n",
    "m2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "silver-problem",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[(1,\n",
       "  rdkit.Chem.rdchem.StereoGroupType.STEREO_OR,\n",
       "  <rdkit.Chem.rdchem.StereoGroup at 0x7b6182442a40>),\n",
       " (1,\n",
       "  rdkit.Chem.rdchem.StereoGroupType.STEREO_AND,\n",
       "  <rdkit.Chem.rdchem.StereoGroup at 0x7b6182443290>)]"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "orderStereogroups(m2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "golden-departure",
   "metadata": {},
   "outputs": [],
   "source": [
    "def _compositionHelper(res,sgs):\n",
    "    assert len(res) == 3\n",
    "    if not sgs:\n",
    "        return res\n",
    "    nres = [res[0]]\n",
    "    sg = sgs.pop(0)[2]\n",
    "    for m in res[1:3]:\n",
    "        nres.append(_compositionHelper(enumStereogroup(m,sg),sgs[:]))\n",
    "    \n",
    "    return nres\n",
    "\n",
    "def getPossibleCompositions(m):\n",
    "    # get all the AND and OR stereo groups\n",
    "    sgs = [sg for sg in orderStereogroups(m) if sg[1] in (Chem.StereoGroupType.STEREO_OR, Chem.StereoGroupType.STEREO_AND)]\n",
    "    if not sgs:\n",
    "        raise ValueError(\"no enumerable stereo groups\")\n",
    "    res = enumStereogroup(m,sgs[0][2])\n",
    "    sgs.pop(0)\n",
    "    return _compositionHelper(res,sgs)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "false-presence",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[rdkit.Chem.rdchem.StereoGroupType.STEREO_OR,\n",
       " [rdkit.Chem.rdchem.StereoGroupType.STEREO_AND,\n",
       "  <rdkit.Chem.rdchem.RWMol at 0x7b61826e2c00>,\n",
       "  <rdkit.Chem.rdchem.RWMol at 0x7b61826e2e30>],\n",
       " [rdkit.Chem.rdchem.StereoGroupType.STEREO_AND,\n",
       "  <rdkit.Chem.rdchem.RWMol at 0x7b61826e2f20>,\n",
       "  <rdkit.Chem.rdchem.RWMol at 0x7b61826e2d90>]]"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "getPossibleCompositions(m2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "juvenile-silence",
   "metadata": {},
   "outputs": [],
   "source": [
    "def _treeHelper(c1,smisSeen):\n",
    "    if isinstance(c1,list):\n",
    "        c1 = list(annotateTree(c1,smisSeen))\n",
    "    else:\n",
    "        smi = Chem.MolToSmiles(c1)\n",
    "        if smi in smisSeen:\n",
    "            idx = smisSeen.index(smi)\n",
    "        else:\n",
    "            idx = len(smisSeen)\n",
    "            smisSeen.append(smi)\n",
    "        c1 = (chr(ord('A')+idx),smi,c1)\n",
    "    return c1\n",
    "\n",
    "def annotateTree(composition,smisSeen=None):\n",
    "    if smisSeen is None:\n",
    "        smisSeen = []\n",
    "    op,c1,c2 = composition\n",
    "    c1 = _treeHelper(c1,smisSeen)\n",
    "    c2 = _treeHelper(c2,smisSeen)\n",
    "    return (op,c1,c2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "effective-cotton",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(rdkit.Chem.rdchem.StereoGroupType.STEREO_OR,\n",
       " [rdkit.Chem.rdchem.StereoGroupType.STEREO_AND,\n",
       "  ('A',\n",
       "   'C[C@@H](N)[C@@H](F)[C@H](O)Br',\n",
       "   <rdkit.Chem.rdchem.RWMol at 0x7b61826e3600>),\n",
       "  ('B',\n",
       "   'C[C@H](N)[C@@H](F)[C@H](O)Br',\n",
       "   <rdkit.Chem.rdchem.RWMol at 0x7b61826e3830>)],\n",
       " [rdkit.Chem.rdchem.StereoGroupType.STEREO_AND,\n",
       "  ('C',\n",
       "   'C[C@@H](N)[C@@H](F)[C@@H](O)Br',\n",
       "   <rdkit.Chem.rdchem.RWMol at 0x7b61826e3920>),\n",
       "  ('D',\n",
       "   'C[C@H](N)[C@@H](F)[C@@H](O)Br',\n",
       "   <rdkit.Chem.rdchem.RWMol at 0x7b61826e3790>)])"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "annotateTree(getPossibleCompositions(m2))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "id": "adverse-playback",
   "metadata": {},
   "outputs": [],
   "source": [
    "def _textSummary(composition):\n",
    "    op,c1,c2 = composition\n",
    "    \n",
    "    if op==Chem.StereoGroupType.STEREO_AND:\n",
    "        op = 'AND'\n",
    "    elif op==Chem.StereoGroupType.STEREO_OR:\n",
    "        op = 'OR'\n",
    "    else:\n",
    "        raise ValueError(op)\n",
    "    \n",
    "    children = []\n",
    "    for c in (c1,c2):\n",
    "        if isinstance(c,list):\n",
    "            nc1 = _textSummary(c)\n",
    "        else:\n",
    "            nc1 = c[0]\n",
    "        children.append(nc1)\n",
    "    nc1,nc2 = children\n",
    "    res = [op, nc1, nc2]\n",
    "    # condense when possible\n",
    "    for o in ('AND','OR'):\n",
    "        if op==o and \\\n",
    "           isinstance(nc1,list) and nc1[0]==o and \\\n",
    "           isinstance(nc2,list) and nc2[0]==o:\n",
    "            children = nc1[1:]\n",
    "            for c in nc2[1:]:\n",
    "                if c not in children:\n",
    "                    children.append(c)\n",
    "            res = [o] + children\n",
    "            break\n",
    "    return res\n",
    "        \n",
    "    \n",
    "def report(composition):\n",
    "    smiKey = []\n",
    "    aTree = annotateTree(composition,smiKey)\n",
    "    mols = [Chem.MolFromSmiles(x) for x in smiKey]\n",
    "    lbls = [chr(ord('A')+i) for i in range(len(mols))]\n",
    "    img = Draw.MolsToGridImage(mols,legends=lbls,molsPerRow=4)\n",
    "    \n",
    "    rpt = _textSummary(aTree)\n",
    "    \n",
    "    return rpt,img"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "amazing-savings",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "['OR', ['AND', 'A', 'B'], ['AND', 'C', 'D']]\n"
     ]
    },
    {
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       "<path class=\"CIP_Code\" d=\"M 664.8 64.4 Q 664.8 62.4, 665.4 60.7 Q 666.0 59.1, 667.1 57.3 L 667.9 57.8 Q 667.0 59.5, 666.5 61.0 Q 666.1 62.5, 666.1 64.4 Q 666.1 66.3, 666.5 67.8 Q 667.0 69.2, 667.9 70.9 L 667.1 71.4 Q 666.0 69.7, 665.4 68.0 Q 664.8 66.4, 664.8 64.4 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 674.0 68.4 L 671.6 64.3 L 671.6 64.3 L 670.0 64.3 L 670.0 68.4 L 668.7 68.4 L 668.7 58.5 L 671.6 58.5 Q 673.3 58.5, 674.1 59.2 Q 675.0 60.0, 675.0 61.4 Q 675.0 62.4, 674.5 63.1 Q 674.0 63.8, 673.0 64.1 L 675.5 68.4 L 674.0 68.4 M 670.0 63.2 L 671.6 63.2 Q 672.6 63.2, 673.1 62.7 Q 673.6 62.3, 673.6 61.4 Q 673.6 60.5, 673.1 60.1 Q 672.6 59.6, 671.6 59.6 L 670.0 59.6 L 670.0 63.2 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 679.3 64.4 Q 679.3 66.4, 678.7 68.0 Q 678.2 69.7, 677.0 71.4 L 676.2 70.9 Q 677.1 69.2, 677.6 67.8 Q 678.1 66.3, 678.1 64.4 Q 678.1 62.5, 677.6 61.0 Q 677.1 59.5, 676.2 57.8 L 677.0 57.3 Q 678.2 59.1, 678.7 60.7 Q 679.3 62.4, 679.3 64.4 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 705.3 110.8 Q 705.3 108.8, 705.8 107.1 Q 706.4 105.5, 707.5 103.7 L 708.3 104.2 Q 707.4 105.9, 707.0 107.4 Q 706.5 108.9, 706.5 110.8 Q 706.5 112.7, 707.0 114.1 Q 707.4 115.6, 708.3 117.3 L 707.5 117.8 Q 706.4 116.1, 705.8 114.4 Q 705.3 112.8, 705.3 110.8 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 709.5 113.2 Q 709.6 113.3, 710.0 113.4 Q 710.5 113.6, 711.0 113.8 Q 711.5 113.9, 712.0 113.9 Q 713.0 113.9, 713.5 113.4 Q 714.0 113.0, 714.0 112.2 Q 714.0 111.6, 713.8 111.3 Q 713.5 111.0, 713.1 110.8 Q 712.7 110.6, 712.0 110.4 Q 711.1 110.1, 710.6 109.9 Q 710.0 109.6, 709.7 109.1 Q 709.3 108.6, 709.3 107.7 Q 709.3 106.4, 710.1 105.7 Q 711.0 104.9, 712.7 104.9 Q 713.8 104.9, 715.1 105.4 L 714.8 106.5 Q 713.6 106.0, 712.7 106.0 Q 711.7 106.0, 711.2 106.4 Q 710.7 106.8, 710.7 107.5 Q 710.7 108.0, 711.0 108.4 Q 711.2 108.7, 711.6 108.9 Q 712.0 109.0, 712.7 109.3 Q 713.6 109.5, 714.1 109.8 Q 714.7 110.1, 715.0 110.7 Q 715.4 111.2, 715.4 112.2 Q 715.4 113.5, 714.5 114.3 Q 713.6 115.0, 712.1 115.0 Q 711.2 115.0, 710.5 114.8 Q 709.9 114.6, 709.1 114.3 L 709.5 113.2 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 719.6 110.8 Q 719.6 112.8, 719.0 114.4 Q 718.4 116.1, 717.3 117.8 L 716.5 117.3 Q 717.4 115.6, 717.8 114.1 Q 718.3 112.7, 718.3 110.8 Q 718.3 108.9, 717.8 107.4 Q 717.4 105.9, 716.5 104.2 L 717.3 103.7 Q 718.4 105.5, 719.0 107.1 Q 719.6 108.8, 719.6 110.8 \" fill=\"#000000\"/>\n",
       "<path class=\"legend\" d=\"M 699.2 178.7 Q 701.7 178.7, 703.1 180.2 Q 704.4 181.6, 704.4 184.3 Q 704.4 187.0, 703.1 188.5 Q 701.7 190.0, 699.2 190.0 L 695.6 190.0 L 695.6 178.7 L 699.2 178.7 M 699.2 188.7 Q 701.0 188.7, 701.9 187.6 Q 702.8 186.5, 702.8 184.3 Q 702.8 182.1, 701.9 181.0 Q 701.0 180.0, 699.2 180.0 L 697.1 180.0 L 697.1 188.7 L 699.2 188.7 \" fill=\"#000000\"/>\n",
       "</svg>"
      ],
      "text/plain": [
       "<IPython.core.display.SVG object>"
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "IPythonConsole.drawOptions.addAtomIndices = False\n",
    "rpt,img = report(getPossibleCompositions(m2))\n",
    "print(rpt)\n",
    "img"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "id": "00f87d25-c857-4227-8e3e-abc82bc9d86c",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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       "</svg>\n"
      ],
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7b61824430d0>"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m3 = Chem.MolFromSmiles('C[C@@H](N)[C@@H](F)[C@H](O)Br |o1:5,1,&1:3|')\n",
    "m3"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "id": "2c8c0dcf-d873-48bf-8486-7e1d1dadc46d",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "['OR', ['AND', 'A', 'B'], ['AND', 'C', 'D']]\n"
     ]
    },
    {
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       "<path class=\"CIP_Code\" d=\"M 639.1 110.9 Q 639.1 113.0, 638.5 114.6 Q 637.9 116.2, 636.8 118.0 L 636.0 117.5 Q 636.9 115.8, 637.4 114.3 Q 637.8 112.8, 637.8 110.9 Q 637.8 109.0, 637.4 107.5 Q 636.9 106.0, 636.0 104.4 L 636.8 103.9 Q 637.9 105.7, 638.5 107.3 Q 639.1 108.9, 639.1 110.9 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 664.9 64.4 Q 664.9 62.4, 665.5 60.7 Q 666.1 59.1, 667.2 57.3 L 668.0 57.8 Q 667.1 59.5, 666.6 61.0 Q 666.2 62.5, 666.2 64.4 Q 666.2 66.3, 666.6 67.8 Q 667.1 69.2, 668.0 70.9 L 667.2 71.4 Q 666.1 69.7, 665.5 68.0 Q 664.9 66.4, 664.9 64.4 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 669.1 66.8 Q 669.2 66.9, 669.7 67.1 Q 670.2 67.2, 670.7 67.4 Q 671.2 67.5, 671.7 67.5 Q 672.6 67.5, 673.2 67.0 Q 673.7 66.6, 673.7 65.8 Q 673.7 65.2, 673.4 64.9 Q 673.2 64.6, 672.7 64.4 Q 672.3 64.2, 671.6 64.0 Q 670.8 63.7, 670.2 63.5 Q 669.7 63.2, 669.3 62.7 Q 669.0 62.2, 669.0 61.3 Q 669.0 60.0, 669.8 59.3 Q 670.7 58.5, 672.3 58.5 Q 673.5 58.5, 674.8 59.1 L 674.4 60.1 Q 673.3 59.6, 672.4 59.6 Q 671.4 59.6, 670.9 60.0 Q 670.3 60.4, 670.4 61.1 Q 670.4 61.6, 670.6 62.0 Q 670.9 62.3, 671.3 62.5 Q 671.7 62.6, 672.4 62.9 Q 673.3 63.1, 673.8 63.4 Q 674.3 63.7, 674.7 64.3 Q 675.1 64.8, 675.1 65.8 Q 675.1 67.2, 674.2 67.9 Q 673.3 68.6, 671.7 68.6 Q 670.9 68.6, 670.2 68.4 Q 669.5 68.2, 668.8 67.9 L 669.1 66.8 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 679.2 64.4 Q 679.2 66.4, 678.6 68.0 Q 678.1 69.7, 676.9 71.4 L 676.2 70.9 Q 677.1 69.2, 677.5 67.8 Q 678.0 66.3, 678.0 64.4 Q 678.0 62.5, 677.5 61.0 Q 677.1 59.5, 676.2 57.8 L 676.9 57.3 Q 678.1 59.1, 678.6 60.7 Q 679.2 62.4, 679.2 64.4 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 705.3 110.8 Q 705.3 108.8, 705.8 107.1 Q 706.4 105.5, 707.5 103.7 L 708.3 104.2 Q 707.4 105.9, 707.0 107.4 Q 706.5 108.9, 706.5 110.8 Q 706.5 112.7, 707.0 114.1 Q 707.4 115.6, 708.3 117.3 L 707.5 117.8 Q 706.4 116.1, 705.8 114.4 Q 705.3 112.8, 705.3 110.8 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 709.5 113.2 Q 709.6 113.3, 710.0 113.4 Q 710.5 113.6, 711.0 113.8 Q 711.5 113.9, 712.0 113.9 Q 713.0 113.9, 713.5 113.4 Q 714.0 113.0, 714.0 112.2 Q 714.0 111.6, 713.8 111.3 Q 713.5 111.0, 713.1 110.8 Q 712.7 110.6, 712.0 110.4 Q 711.1 110.1, 710.6 109.9 Q 710.0 109.6, 709.7 109.1 Q 709.3 108.6, 709.3 107.7 Q 709.3 106.4, 710.1 105.7 Q 711.0 104.9, 712.7 104.9 Q 713.8 104.9, 715.1 105.4 L 714.8 106.5 Q 713.6 106.0, 712.7 106.0 Q 711.7 106.0, 711.2 106.4 Q 710.7 106.8, 710.7 107.5 Q 710.7 108.0, 711.0 108.4 Q 711.2 108.7, 711.6 108.9 Q 712.0 109.0, 712.7 109.3 Q 713.6 109.5, 714.1 109.8 Q 714.7 110.1, 715.0 110.7 Q 715.4 111.2, 715.4 112.2 Q 715.4 113.5, 714.5 114.3 Q 713.6 115.0, 712.1 115.0 Q 711.2 115.0, 710.5 114.8 Q 709.9 114.6, 709.1 114.3 L 709.5 113.2 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 719.6 110.8 Q 719.6 112.8, 719.0 114.4 Q 718.4 116.1, 717.3 117.8 L 716.5 117.3 Q 717.4 115.6, 717.8 114.1 Q 718.3 112.7, 718.3 110.8 Q 718.3 108.9, 717.8 107.4 Q 717.4 105.9, 716.5 104.2 L 717.3 103.7 Q 718.4 105.5, 719.0 107.1 Q 719.6 108.8, 719.6 110.8 \" fill=\"#000000\"/>\n",
       "<path class=\"legend\" d=\"M 699.2 178.7 Q 701.7 178.7, 703.1 180.2 Q 704.4 181.6, 704.4 184.3 Q 704.4 187.0, 703.1 188.5 Q 701.7 190.0, 699.2 190.0 L 695.6 190.0 L 695.6 178.7 L 699.2 178.7 M 699.2 188.7 Q 701.0 188.7, 701.9 187.6 Q 702.8 186.5, 702.8 184.3 Q 702.8 182.1, 701.9 181.0 Q 701.0 180.0, 699.2 180.0 L 697.1 180.0 L 697.1 188.7 L 699.2 188.7 \" fill=\"#000000\"/>\n",
       "</svg>"
      ],
      "text/plain": [
       "<IPython.core.display.SVG object>"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rpt,img = report(getPossibleCompositions(m3))\n",
    "print(rpt)\n",
    "img"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "id": "0736a714-d36f-42e2-b40e-89e847cd0040",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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       "</svg>\n"
      ],
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7b61824b5f50>"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m4 = Chem.MolFromSmiles('C[C@@H](N)[C@@H](F)[C@H](O)Br |&1:5,1,&2:3|')\n",
    "m4"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "id": "15d02a19-5f39-404f-97bc-442894981beb",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "['AND', 'A', 'B', 'C', 'D']\n"
     ]
    },
    {
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       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 735.0,120.9 L 730.1,121.0\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 735.4,124.3 L 729.8,124.3\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 735.7,127.6 L 729.4,127.6\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-5 atom-5 atom-6\" d=\"M 736.1,131.0 L 729.1,131.0\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-6 atom-5 atom-7\" d=\"M 732.5,97.6 L 748.5,88.3\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-6 atom-5 atom-7\" d=\"M 748.5,88.3 L 764.5,79.0\" style=\"fill:none;fill-rule:evenodd;stroke:#7F4C19;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 652.0,98.6 L 652.0,97.7 L 654.0,96.6\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10;stroke-opacity:1;\"/>\n",
       "<path d=\"M 690.2,75.6 L 692.2,74.4 L 694.2,75.6\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10;stroke-opacity:1;\"/>\n",
       "<path d=\"M 730.5,96.4 L 732.5,97.6 L 733.3,97.1\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10;stroke-opacity:1;\"/>\n",
       "<path class=\"atom-2\" d=\"M 647.8 134.3 L 654.2 144.8 Q 654.9 145.8, 655.9 147.7 Q 656.9 149.5, 657.0 149.7 L 657.0 134.3 L 659.6 134.3 L 659.6 154.1 L 656.9 154.1 L 650.0 142.6 Q 649.1 141.3, 648.3 139.8 Q 647.4 138.2, 647.2 137.8 L 647.2 154.1 L 644.6 154.1 L 644.6 134.3 L 647.8 134.3 \" fill=\"#0000FF\"/>\n",
       "<path class=\"atom-2\" d=\"M 663.4 134.3 L 666.1 134.3 L 666.1 142.7 L 676.1 142.7 L 676.1 134.3 L 678.8 134.3 L 678.8 154.1 L 676.1 154.1 L 676.1 144.9 L 666.1 144.9 L 666.1 154.1 L 663.4 154.1 L 663.4 134.3 \" fill=\"#0000FF\"/>\n",
       "<path class=\"atom-2\" d=\"M 682.7 153.4 Q 683.2 152.1, 684.3 151.5 Q 685.4 150.8, 687.0 150.8 Q 689.0 150.8, 690.1 151.8 Q 691.2 152.9, 691.2 154.8 Q 691.2 156.7, 689.8 158.5 Q 688.4 160.3, 685.4 162.5 L 691.4 162.5 L 691.4 163.9 L 682.6 163.9 L 682.6 162.7 Q 685.1 161.0, 686.5 159.7 Q 688.0 158.4, 688.7 157.2 Q 689.4 156.1, 689.4 154.9 Q 689.4 153.6, 688.7 152.9 Q 688.1 152.2, 687.0 152.2 Q 686.0 152.2, 685.3 152.7 Q 684.6 153.1, 684.1 154.0 L 682.7 153.4 \" fill=\"#0000FF\"/>\n",
       "<path class=\"atom-4\" d=\"M 686.3 18.1 L 698.0 18.1 L 698.0 20.3 L 688.9 20.3 L 688.9 26.3 L 697.0 26.3 L 697.0 28.6 L 688.9 28.6 L 688.9 37.8 L 686.3 37.8 L 686.3 18.1 \" fill=\"#33CCCC\"/>\n",
       "<path class=\"atom-6\" d=\"M 723.5 144.1 Q 723.5 139.3, 725.9 136.7 Q 728.2 134.0, 732.6 134.0 Q 737.0 134.0, 739.3 136.7 Q 741.7 139.3, 741.7 144.1 Q 741.7 148.9, 739.3 151.6 Q 736.9 154.3, 732.6 154.3 Q 728.3 154.3, 725.9 151.6 Q 723.5 148.9, 723.5 144.1 M 732.6 152.1 Q 735.6 152.1, 737.2 150.1 Q 738.9 148.0, 738.9 144.1 Q 738.9 140.2, 737.2 138.3 Q 735.6 136.3, 732.6 136.3 Q 729.6 136.3, 727.9 138.2 Q 726.3 140.2, 726.3 144.1 Q 726.3 148.1, 727.9 150.1 Q 729.6 152.1, 732.6 152.1 \" fill=\"#FF0000\"/>\n",
       "<path class=\"atom-6\" d=\"M 744.7 134.3 L 747.4 134.3 L 747.4 142.7 L 757.5 142.7 L 757.5 134.3 L 760.2 134.3 L 760.2 154.0 L 757.5 154.0 L 757.5 144.9 L 747.4 144.9 L 747.4 154.0 L 744.7 154.0 L 744.7 134.3 \" fill=\"#FF0000\"/>\n",
       "<path class=\"atom-7\" d=\"M 775.6 73.7 Q 777.5 74.3, 778.4 75.4 Q 779.4 76.6, 779.4 78.3 Q 779.4 81.0, 777.7 82.6 Q 775.9 84.1, 772.6 84.1 L 766.0 84.1 L 766.0 64.4 L 771.8 64.4 Q 775.2 64.4, 776.9 65.7 Q 778.6 67.1, 778.6 69.6 Q 778.6 72.6, 775.6 73.7 M 768.6 66.6 L 768.6 72.8 L 771.8 72.8 Q 773.8 72.8, 774.8 72.0 Q 775.8 71.2, 775.8 69.6 Q 775.8 66.6, 771.8 66.6 L 768.6 66.6 M 772.6 81.9 Q 774.6 81.9, 775.6 81.0 Q 776.6 80.0, 776.6 78.3 Q 776.6 76.7, 775.5 75.9 Q 774.4 75.0, 772.2 75.0 L 768.6 75.0 L 768.6 81.9 L 772.6 81.9 \" fill=\"#7F4C19\"/>\n",
       "<path class=\"atom-7\" d=\"M 783.9 69.8 L 784.2 71.8 Q 785.7 69.5, 788.2 69.5 Q 788.9 69.5, 790.0 69.8 L 789.6 72.2 Q 788.4 71.9, 787.7 71.9 Q 786.5 71.9, 785.8 72.4 Q 785.0 72.8, 784.4 73.9 L 784.4 84.1 L 781.8 84.1 L 781.8 69.8 L 783.9 69.8 \" fill=\"#7F4C19\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 624.8 110.9 Q 624.8 108.9, 625.3 107.3 Q 625.9 105.7, 627.1 103.9 L 627.8 104.4 Q 626.9 106.0, 626.5 107.5 Q 626.0 109.0, 626.0 110.9 Q 626.0 112.8, 626.5 114.3 Q 626.9 115.8, 627.8 117.5 L 627.1 118.0 Q 625.9 116.2, 625.3 114.6 Q 624.8 113.0, 624.8 110.9 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 629.0 113.4 Q 629.1 113.4, 629.6 113.6 Q 630.0 113.8, 630.5 113.9 Q 631.0 114.0, 631.5 114.0 Q 632.5 114.0, 633.0 113.6 Q 633.6 113.1, 633.6 112.3 Q 633.6 111.8, 633.3 111.5 Q 633.0 111.1, 632.6 110.9 Q 632.2 110.8, 631.5 110.6 Q 630.6 110.3, 630.1 110.0 Q 629.6 109.8, 629.2 109.3 Q 628.8 108.7, 628.8 107.8 Q 628.8 106.6, 629.7 105.8 Q 630.5 105.1, 632.2 105.1 Q 633.3 105.1, 634.6 105.6 L 634.3 106.7 Q 633.1 106.2, 632.2 106.2 Q 631.3 106.2, 630.7 106.6 Q 630.2 107.0, 630.2 107.7 Q 630.2 108.2, 630.5 108.5 Q 630.8 108.8, 631.1 109.0 Q 631.6 109.2, 632.2 109.4 Q 633.1 109.7, 633.6 110.0 Q 634.2 110.2, 634.5 110.8 Q 634.9 111.4, 634.9 112.3 Q 634.9 113.7, 634.0 114.4 Q 633.1 115.2, 631.6 115.2 Q 630.7 115.2, 630.0 115.0 Q 629.4 114.8, 628.6 114.5 L 629.0 113.4 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 639.1 110.9 Q 639.1 113.0, 638.5 114.6 Q 637.9 116.2, 636.8 118.0 L 636.0 117.5 Q 636.9 115.8, 637.4 114.3 Q 637.8 112.8, 637.8 110.9 Q 637.8 109.0, 637.4 107.5 Q 636.9 106.0, 636.0 104.4 L 636.8 103.9 Q 637.9 105.7, 638.5 107.3 Q 639.1 108.9, 639.1 110.9 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 664.9 64.4 Q 664.9 62.4, 665.5 60.7 Q 666.1 59.1, 667.2 57.3 L 668.0 57.8 Q 667.1 59.5, 666.6 61.0 Q 666.2 62.5, 666.2 64.4 Q 666.2 66.3, 666.6 67.8 Q 667.1 69.2, 668.0 70.9 L 667.2 71.4 Q 666.1 69.7, 665.5 68.0 Q 664.9 66.4, 664.9 64.4 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 669.1 66.8 Q 669.2 66.9, 669.7 67.1 Q 670.2 67.2, 670.7 67.4 Q 671.2 67.5, 671.7 67.5 Q 672.6 67.5, 673.2 67.0 Q 673.7 66.6, 673.7 65.8 Q 673.7 65.2, 673.4 64.9 Q 673.2 64.6, 672.7 64.4 Q 672.3 64.2, 671.6 64.0 Q 670.8 63.7, 670.2 63.5 Q 669.7 63.2, 669.3 62.7 Q 669.0 62.2, 669.0 61.3 Q 669.0 60.0, 669.8 59.3 Q 670.7 58.5, 672.3 58.5 Q 673.5 58.5, 674.8 59.1 L 674.4 60.1 Q 673.3 59.6, 672.4 59.6 Q 671.4 59.6, 670.9 60.0 Q 670.3 60.4, 670.4 61.1 Q 670.4 61.6, 670.6 62.0 Q 670.9 62.3, 671.3 62.5 Q 671.7 62.6, 672.4 62.9 Q 673.3 63.1, 673.8 63.4 Q 674.3 63.7, 674.7 64.3 Q 675.1 64.8, 675.1 65.8 Q 675.1 67.2, 674.2 67.9 Q 673.3 68.6, 671.7 68.6 Q 670.9 68.6, 670.2 68.4 Q 669.5 68.2, 668.8 67.9 L 669.1 66.8 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 679.2 64.4 Q 679.2 66.4, 678.6 68.0 Q 678.1 69.7, 676.9 71.4 L 676.2 70.9 Q 677.1 69.2, 677.5 67.8 Q 678.0 66.3, 678.0 64.4 Q 678.0 62.5, 677.5 61.0 Q 677.1 59.5, 676.2 57.8 L 676.9 57.3 Q 678.1 59.1, 678.6 60.7 Q 679.2 62.4, 679.2 64.4 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 705.3 110.8 Q 705.3 108.8, 705.8 107.1 Q 706.4 105.5, 707.5 103.7 L 708.3 104.2 Q 707.4 105.9, 707.0 107.4 Q 706.5 108.9, 706.5 110.8 Q 706.5 112.7, 707.0 114.1 Q 707.4 115.6, 708.3 117.3 L 707.5 117.8 Q 706.4 116.1, 705.8 114.4 Q 705.3 112.8, 705.3 110.8 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 709.5 113.2 Q 709.6 113.3, 710.0 113.4 Q 710.5 113.6, 711.0 113.8 Q 711.5 113.9, 712.0 113.9 Q 713.0 113.9, 713.5 113.4 Q 714.0 113.0, 714.0 112.2 Q 714.0 111.6, 713.8 111.3 Q 713.5 111.0, 713.1 110.8 Q 712.7 110.6, 712.0 110.4 Q 711.1 110.1, 710.6 109.9 Q 710.0 109.6, 709.7 109.1 Q 709.3 108.6, 709.3 107.7 Q 709.3 106.4, 710.1 105.7 Q 711.0 104.9, 712.7 104.9 Q 713.8 104.9, 715.1 105.4 L 714.8 106.5 Q 713.6 106.0, 712.7 106.0 Q 711.7 106.0, 711.2 106.4 Q 710.7 106.8, 710.7 107.5 Q 710.7 108.0, 711.0 108.4 Q 711.2 108.7, 711.6 108.9 Q 712.0 109.0, 712.7 109.3 Q 713.6 109.5, 714.1 109.8 Q 714.7 110.1, 715.0 110.7 Q 715.4 111.2, 715.4 112.2 Q 715.4 113.5, 714.5 114.3 Q 713.6 115.0, 712.1 115.0 Q 711.2 115.0, 710.5 114.8 Q 709.9 114.6, 709.1 114.3 L 709.5 113.2 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 719.6 110.8 Q 719.6 112.8, 719.0 114.4 Q 718.4 116.1, 717.3 117.8 L 716.5 117.3 Q 717.4 115.6, 717.8 114.1 Q 718.3 112.7, 718.3 110.8 Q 718.3 108.9, 717.8 107.4 Q 717.4 105.9, 716.5 104.2 L 717.3 103.7 Q 718.4 105.5, 719.0 107.1 Q 719.6 108.8, 719.6 110.8 \" fill=\"#000000\"/>\n",
       "<path class=\"legend\" d=\"M 699.2 178.7 Q 701.7 178.7, 703.1 180.2 Q 704.4 181.6, 704.4 184.3 Q 704.4 187.0, 703.1 188.5 Q 701.7 190.0, 699.2 190.0 L 695.6 190.0 L 695.6 178.7 L 699.2 178.7 M 699.2 188.7 Q 701.0 188.7, 701.9 187.6 Q 702.8 186.5, 702.8 184.3 Q 702.8 182.1, 701.9 181.0 Q 701.0 180.0, 699.2 180.0 L 697.1 180.0 L 697.1 188.7 L 699.2 188.7 \" fill=\"#000000\"/>\n",
       "</svg>"
      ],
      "text/plain": [
       "<IPython.core.display.SVG object>"
      ]
     },
     "execution_count": 19,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rpt,img = report(getPossibleCompositions(m4))\n",
    "print(rpt)\n",
    "img"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "id": "830a4531-6e86-4ba4-a8a6-5f8bfe98932f",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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       "' fill='#000000'/>\n",
       "</svg>\n"
      ],
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7b6182442180>"
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "three_centers = Chem.MolFromSmiles('OC[C@H]1OC=C[C@@H](O)[C@@H]1O |&1:2,o2:6,8|') \n",
    "three_centers"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "id": "e5c1f24f-80b9-44be-b4d4-541162a56fa0",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "['AND', ['OR', 'A', 'B'], ['OR', 'C', 'D']]\n"
     ]
    },
    {
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       "<path class=\"bond-8 atom-8 atom-9\" d=\"M 712.4,58.4 L 716.6,58.4\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-8 atom-8 atom-9\" d=\"M 712.0,55.1 L 716.9,55.1\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:1.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path class=\"bond-9 atom-8 atom-2\" d=\"M 714.4,78.2 L 686.3,94.4\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 686.2,95.0 L 686.3,94.4 L 687.7,93.6\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10;stroke-opacity:1;\"/>\n",
       "<path d=\"M 713.8,142.9 L 714.3,143.2 L 715.7,142.4\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10;stroke-opacity:1;\"/>\n",
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       "<path d=\"M 742.5,96.2 L 742.5,94.5 L 741.1,93.7\" style=\"fill:none;stroke:#000000;stroke-width:2.0px;stroke-linecap:butt;stroke-linejoin:miter;stroke-miterlimit:10;stroke-opacity:1;\"/>\n",
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       "<path class=\"atom-0\" d=\"M 610.0 87.5 L 611.9 87.5 L 611.9 93.4 L 618.9 93.4 L 618.9 87.5 L 620.8 87.5 L 620.8 101.3 L 618.9 101.3 L 618.9 94.9 L 611.9 94.9 L 611.9 101.3 L 610.0 101.3 L 610.0 87.5 \" fill=\"#FF0000\"/>\n",
       "<path class=\"atom-0\" d=\"M 623.6 94.4 Q 623.6 91.0, 625.3 89.2 Q 626.9 87.3, 630.0 87.3 Q 633.0 87.3, 634.7 89.2 Q 636.3 91.0, 636.3 94.4 Q 636.3 97.7, 634.6 99.6 Q 633.0 101.5, 630.0 101.5 Q 626.9 101.5, 625.3 99.6 Q 623.6 97.7, 623.6 94.4 M 630.0 100.0 Q 632.1 100.0, 633.2 98.6 Q 634.4 97.1, 634.4 94.4 Q 634.4 91.7, 633.2 90.3 Q 632.1 88.9, 630.0 88.9 Q 627.9 88.9, 626.7 90.3 Q 625.6 91.6, 625.6 94.4 Q 625.6 97.2, 626.7 98.6 Q 627.9 100.0, 630.0 100.0 \" fill=\"#FF0000\"/>\n",
       "<path class=\"atom-3\" d=\"M 679.8 127.0 Q 679.8 123.7, 681.5 121.8 Q 683.1 120.0, 686.2 120.0 Q 689.2 120.0, 690.9 121.8 Q 692.5 123.7, 692.5 127.0 Q 692.5 130.3, 690.9 132.2 Q 689.2 134.1, 686.2 134.1 Q 683.1 134.1, 681.5 132.2 Q 679.8 130.3, 679.8 127.0 M 686.2 132.6 Q 688.3 132.6, 689.4 131.2 Q 690.6 129.7, 690.6 127.0 Q 690.6 124.3, 689.4 122.9 Q 688.3 121.5, 686.2 121.5 Q 684.1 121.5, 682.9 122.9 Q 681.8 124.2, 681.8 127.0 Q 681.8 129.8, 682.9 131.2 Q 684.1 132.6, 686.2 132.6 \" fill=\"#FF0000\"/>\n",
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       "<path class=\"atom-7\" d=\"M 779.2 71.5 L 781.1 71.5 L 781.1 77.4 L 788.1 77.4 L 788.1 71.5 L 790.0 71.5 L 790.0 85.3 L 788.1 85.3 L 788.1 79.0 L 781.1 79.0 L 781.1 85.3 L 779.2 85.3 L 779.2 71.5 \" fill=\"#FF0000\"/>\n",
       "<path class=\"atom-9\" d=\"M 708.2 45.8 Q 708.2 42.5, 709.8 40.6 Q 711.4 38.8, 714.5 38.8 Q 717.6 38.8, 719.2 40.6 Q 720.8 42.5, 720.8 45.8 Q 720.8 49.1, 719.2 51.1 Q 717.5 52.9, 714.5 52.9 Q 711.5 52.9, 709.8 51.1 Q 708.2 49.2, 708.2 45.8 M 714.5 51.4 Q 716.6 51.4, 717.7 50.0 Q 718.9 48.6, 718.9 45.8 Q 718.9 43.1, 717.7 41.7 Q 716.6 40.3, 714.5 40.3 Q 712.4 40.3, 711.2 41.7 Q 710.1 43.1, 710.1 45.8 Q 710.1 48.6, 711.2 50.0 Q 712.4 51.4, 714.5 51.4 \" fill=\"#FF0000\"/>\n",
       "<path class=\"atom-9\" d=\"M 723.0 38.9 L 724.9 38.9 L 724.9 44.8 L 731.9 44.8 L 731.9 38.9 L 733.8 38.9 L 733.8 52.7 L 731.9 52.7 L 731.9 46.4 L 724.9 46.4 L 724.9 52.7 L 723.0 52.7 L 723.0 38.9 \" fill=\"#FF0000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 667.2 103.6 Q 667.2 102.2, 667.6 101.1 Q 668.0 99.9, 668.8 98.7 L 669.3 99.0 Q 668.7 100.2, 668.4 101.2 Q 668.0 102.3, 668.0 103.6 Q 668.0 104.9, 668.4 106.0 Q 668.7 107.0, 669.3 108.2 L 668.8 108.6 Q 668.0 107.3, 667.6 106.2 Q 667.2 105.0, 667.2 103.6 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 670.1 105.3 Q 670.2 105.3, 670.5 105.5 Q 670.8 105.6, 671.2 105.7 Q 671.5 105.8, 671.9 105.8 Q 672.5 105.8, 672.9 105.5 Q 673.3 105.2, 673.3 104.6 Q 673.3 104.2, 673.1 104.0 Q 672.9 103.7, 672.6 103.6 Q 672.3 103.5, 671.9 103.3 Q 671.2 103.2, 670.9 103.0 Q 670.5 102.8, 670.2 102.4 Q 670.0 102.1, 670.0 101.4 Q 670.0 100.6, 670.6 100.0 Q 671.2 99.5, 672.3 99.5 Q 673.1 99.5, 674.0 99.9 L 673.8 100.6 Q 673.0 100.3, 672.4 100.3 Q 671.7 100.3, 671.3 100.6 Q 671.0 100.9, 671.0 101.3 Q 671.0 101.7, 671.1 101.9 Q 671.3 102.1, 671.6 102.3 Q 671.9 102.4, 672.4 102.5 Q 673.0 102.7, 673.4 102.9 Q 673.7 103.1, 674.0 103.5 Q 674.3 103.9, 674.3 104.6 Q 674.3 105.6, 673.6 106.1 Q 673.0 106.6, 671.9 106.6 Q 671.3 106.6, 670.8 106.4 Q 670.4 106.3, 669.8 106.1 L 670.1 105.3 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 677.2 103.6 Q 677.2 105.0, 676.8 106.2 Q 676.4 107.3, 675.6 108.6 L 675.0 108.2 Q 675.7 107.0, 676.0 106.0 Q 676.3 104.9, 676.3 103.6 Q 676.3 102.3, 676.0 101.2 Q 675.7 100.2, 675.0 99.0 L 675.6 98.7 Q 676.4 99.9, 676.8 101.1 Q 677.2 102.2, 677.2 103.6 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 751.6 103.8 Q 751.6 102.4, 752.0 101.2 Q 752.4 100.1, 753.2 98.8 L 753.7 99.2 Q 753.1 100.3, 752.8 101.4 Q 752.5 102.4, 752.5 103.8 Q 752.5 105.1, 752.8 106.1 Q 753.1 107.2, 753.7 108.4 L 753.2 108.7 Q 752.4 107.5, 752.0 106.3 Q 751.6 105.2, 751.6 103.8 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 754.5 105.5 Q 754.6 105.5, 754.9 105.7 Q 755.3 105.8, 755.6 105.9 Q 756.0 106.0, 756.3 106.0 Q 757.0 106.0, 757.4 105.6 Q 757.7 105.3, 757.7 104.8 Q 757.7 104.4, 757.5 104.2 Q 757.4 103.9, 757.1 103.8 Q 756.8 103.7, 756.3 103.5 Q 755.7 103.3, 755.3 103.2 Q 754.9 103.0, 754.7 102.6 Q 754.4 102.2, 754.4 101.6 Q 754.4 100.7, 755.0 100.2 Q 755.6 99.7, 756.8 99.7 Q 757.6 99.7, 758.5 100.1 L 758.3 100.8 Q 757.4 100.5, 756.8 100.5 Q 756.1 100.5, 755.8 100.7 Q 755.4 101.0, 755.4 101.5 Q 755.4 101.9, 755.6 102.1 Q 755.8 102.3, 756.0 102.4 Q 756.3 102.6, 756.8 102.7 Q 757.4 102.9, 757.8 103.1 Q 758.2 103.3, 758.4 103.7 Q 758.7 104.1, 758.7 104.8 Q 758.7 105.7, 758.1 106.2 Q 757.4 106.7, 756.4 106.7 Q 755.7 106.7, 755.3 106.6 Q 754.8 106.5, 754.3 106.3 L 754.5 105.5 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 761.6 103.8 Q 761.6 105.2, 761.2 106.3 Q 760.8 107.5, 760.0 108.7 L 759.4 108.4 Q 760.1 107.2, 760.4 106.1 Q 760.7 105.1, 760.7 103.8 Q 760.7 102.4, 760.4 101.4 Q 760.1 100.3, 759.4 99.2 L 760.0 98.8 Q 760.8 100.1, 761.2 101.2 Q 761.6 102.4, 761.6 103.8 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 723.5 71.2 Q 723.5 69.8, 723.9 68.7 Q 724.3 67.5, 725.1 66.3 L 725.6 66.6 Q 725.0 67.8, 724.6 68.9 Q 724.3 69.9, 724.3 71.2 Q 724.3 72.5, 724.6 73.6 Q 725.0 74.6, 725.6 75.8 L 725.1 76.2 Q 724.3 74.9, 723.9 73.8 Q 723.5 72.6, 723.5 71.2 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 729.9 74.0 L 728.2 71.2 L 728.2 71.2 L 727.1 71.2 L 727.1 74.0 L 726.1 74.0 L 726.1 67.1 L 728.2 67.1 Q 729.4 67.1, 730.0 67.6 Q 730.6 68.2, 730.6 69.1 Q 730.6 69.9, 730.2 70.4 Q 729.8 70.9, 729.2 71.0 L 730.9 74.0 L 729.9 74.0 M 727.1 70.4 L 728.2 70.4 Q 728.9 70.4, 729.2 70.1 Q 729.6 69.7, 729.6 69.1 Q 729.6 68.5, 729.2 68.2 Q 728.9 67.9, 728.2 67.9 L 727.1 67.9 L 727.1 70.4 \" fill=\"#000000\"/>\n",
       "<path class=\"CIP_Code\" d=\"M 733.6 71.2 Q 733.6 72.6, 733.2 73.8 Q 732.8 74.9, 732.0 76.2 L 731.4 75.8 Q 732.1 74.6, 732.4 73.6 Q 732.7 72.5, 732.7 71.2 Q 732.7 69.9, 732.4 68.9 Q 732.1 67.8, 731.4 66.6 L 732.0 66.3 Q 732.8 67.5, 733.2 68.7 Q 733.6 69.8, 733.6 71.2 \" fill=\"#000000\"/>\n",
       "<path class=\"legend\" d=\"M 699.2 178.7 Q 701.7 178.7, 703.1 180.2 Q 704.4 181.6, 704.4 184.3 Q 704.4 187.0, 703.1 188.5 Q 701.7 190.0, 699.2 190.0 L 695.6 190.0 L 695.6 178.7 L 699.2 178.7 M 699.2 188.7 Q 701.0 188.7, 701.9 187.6 Q 702.8 186.5, 702.8 184.3 Q 702.8 182.1, 701.9 181.0 Q 701.0 180.0, 699.2 180.0 L 697.1 180.0 L 697.1 188.7 L 699.2 188.7 \" fill=\"#000000\"/>\n",
       "</svg>"
      ],
      "text/plain": [
       "<IPython.core.display.SVG object>"
      ]
     },
     "execution_count": 21,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rpt,img = report(getPossibleCompositions(three_centers))\n",
    "print(rpt)\n",
    "img"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "86bf16fe-5e1e-4ec0-ab5e-e752cf0ad4c7",
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "RDKit313",
   "language": "python",
   "name": "rdkit313"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.13.2"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 5
}
